(2-chloro-2-methylsulfonylethyl)cyclobutane

C7H13ClO2S — CID 105450400

IUPAC(2-chloro-2-methylsulfonylethyl)cyclobutane
SMILESCS(=O)(=O)C(Cl)CC1CCC1
InChIInChI=1S/C7H13ClO2S/c1-11(9,10)7(8)5-6-3-2-4-6/h6-7H,2-5H2,1H3
InChIKeyNDTHXBGSEWJNOX-UHFFFAOYSA-N
MW196.70 g/mol
LogP1.79
Rot. Bonds3

About (2-chloro-2-methylsulfonylethyl)cyclobutane

(2-chloro-2-methylsulfonylethyl)cyclobutane (PubChem CID 105450400) has the molecular formula C7H13ClO2S and a molecular weight of 196.70 g/mol. Its IUPAC name is (2-chloro-2-methylsulfonylethyl)cyclobutane.

Molecular Properties

Compound Name(2-chloro-2-methylsulfonylethyl)cyclobutane
PubChem CID105450400
Molecular FormulaC7H13ClO2S
Molecular Weight196.70 g/mol
Exact Mass196.03
IUPAC Name(2-chloro-2-methylsulfonylethyl)cyclobutane
SMILESCS(=O)(=O)C(Cl)CC1CCC1
InChIInChI=1S/C7H13ClO2S/c1-11(9,10)7(8)5-6-3-2-4-6/h6-7H,2-5H2,1H3
InChIKeyNDTHXBGSEWJNOX-UHFFFAOYSA-N
XLogP1.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.70
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-methylsulfonylethyl)cyclobutane?
The IUPAC name of (2-chloro-2-methylsulfonylethyl)cyclobutane (CID 105450400) is (2-chloro-2-methylsulfonylethyl)cyclobutane.
What is the SMILES notation for (2-chloro-2-methylsulfonylethyl)cyclobutane?
The canonical SMILES for (2-chloro-2-methylsulfonylethyl)cyclobutane is CS(=O)(=O)C(Cl)CC1CCC1.
What is the InChIKey of (2-chloro-2-methylsulfonylethyl)cyclobutane?
The InChIKey is NDTHXBGSEWJNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO2S/c1-11(9,10)7(8)5-6-3-2-4-6/h6-7H,2-5H2,1H3.
What are the key properties of (2-chloro-2-methylsulfonylethyl)cyclobutane?
(2-chloro-2-methylsulfonylethyl)cyclobutane has a molecular weight of 196.70 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-methylsulfonylethyl)cyclobutane is sourced from PubChem (CID 105450400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).